tert-butyl 2-[2-amino-5-[2-[3-[[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(3-ethynylphenyl)urea

C80H89F6IN18O8 — CID 158248111

About tert-butyl 2-[2-amino-5-[2-[3-[[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(3-ethynylphenyl)urea

tert-butyl 2-[2-amino-5-[2-[3-[[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(3-ethynylphenyl)urea (PubChem CID 158248111) has the molecular formula C80H89F6IN18O8 and a molecular weight of 1671.60 g/mol. Its IUPAC name is tert-butyl 2-[2-amino-5-[2-[3-[[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(3-ethynylphenyl)urea.

Molecular Properties

• Compound Name: tert-butyl 2-[2-amino-5-[2-[3-[[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(3-ethynylphenyl)urea
• PubChem CID: 158248111
• Molecular Formula: C80H89F6IN18O8
• Molecular Weight: 1671.60 g/mol
• Exact Mass: 1670.61
• IUPAC Name: tert-butyl 2-[2-amino-5-[2-[3-[[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(3-ethynylphenyl)urea
• SMILES: C#Cc1cccc(NC(=O)Nc2cc(CN3CCN(CC)CC3)cc(C(F)(F)F)c2)c1.CCN1CCN(Cc2cc(NC(=O)Nc3cccc(C#Cc4cnc(N)nc4-c4cc5c(n4C)CCN(C(=O)OC(C)(C)C)C5=O)c3)cc(C(F)(F)F)c2)CC1.Cn1c(-c2nc(N)ncc2I)cc2c1CCN(C(=O)OC(C)(C)C)C2=O
• InChI: InChI=1S/C40H44F3N9O4.C23H25F3N4O.C17H20IN5O3/c1-6-50-14-16-51(17-15-50)24-26-18-28(40(41,42)43)21-30(20-26)47-37(54)46-29-9-7-8-25(19-29)10-11-27-23-45-36(44)48-34(27)33-22-31-32(49(33)5)12-13-52(35(31)53)38(55)56-39(2,3)4;1-3-17-6-5-7-20(13-17)27-22(31)28-21-14-18(12-19(15-21)23(24,25)26)16-30-10-8-29(4-2)9-11-30;1-17(2,3)26-16(25)23-6-5-11-9(14(23)24)7-12(22(11)4)13-10(18)8-20-15(19)21-13/h7-9,18-23H,6,12-17,24H2,1-5H3,(H2,44,45,48)(H2,46,47,54);1,5-7,12-15H,4,8-11,16H2,2H3,(H2,27,28,31);7-8H,5-6H2,1-4H3,(H2,19,20,21)
• InChIKey: GGJLEQBSHZLIPI-UHFFFAOYSA-N
• XLogP: 13.27
• TPSA: 301.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1671.60
LogP ≤ 5	13.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-amino-5-[2-[3-[[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(3-ethynylphenyl)urea?

The IUPAC name of tert-butyl 2-[2-amino-5-[2-[3-[[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(3-ethynylphenyl)urea (CID 158248111) is tert-butyl 2-[2-amino-5-[2-[3-[[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(3-ethynylphenyl)urea.

What is the SMILES notation for tert-butyl 2-[2-amino-5-[2-[3-[[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(3-ethynylphenyl)urea?

The canonical SMILES for tert-butyl 2-[2-amino-5-[2-[3-[[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(3-ethynylphenyl)urea is C#Cc1cccc(NC(=O)Nc2cc(CN3CCN(CC)CC3)cc(C(F)(F)F)c2)c1.CCN1CCN(Cc2cc(NC(=O)Nc3cccc(C#Cc4cnc(N)nc4-c4cc5c(n4C)CCN(C(=O)OC(C)(C)C)C5=O)c3)cc(C(F)(F)F)c2)CC1.Cn1c(-c2nc(N)ncc2I)cc2c1CCN(C(=O)OC(C)(C)C)C2=O.

What is the InChIKey of tert-butyl 2-[2-amino-5-[2-[3-[[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(3-ethynylphenyl)urea?

The InChIKey is GGJLEQBSHZLIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44F3N9O4.C23H25F3N4O.C17H20IN5O3/c1-6-50-14-16-51(17-15-50)24-26-18-28(40(41,42)43)21-30(20-26)47-37(54)46-29-9-7-8-25(19-29)10-11-27-23-45-36(44)48-34(27)33-22-31-32(49(33)5)12-13-52(35(31)53)38(55)56-39(2,3)4;1-3-17-6-5-7-20(13-17)27-22(31)28-21-14-18(12-19(15-21)23(24,25)26)16-30-10-8-29(4-2)9-11-30;1-17(2,3)26-16(25)23-6-5-11-9(14(23)24)7-12(22(11)4)13-10(18)8-20-15(19)21-13/h7-9,18-23H,6,12-17,24H2,1-5H3,(H2,44,45,48)(H2,46,47,54);1,5-7,12-15H,4,8-11,16H2,2H3,(H2,27,28,31);7-8H,5-6H2,1-4H3,(H2,19,20,21).

What are the key properties of tert-butyl 2-[2-amino-5-[2-[3-[[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(3-ethynylphenyl)urea?

tert-butyl 2-[2-amino-5-[2-[3-[[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(3-ethynylphenyl)urea has a molecular weight of 1671.60 g/mol, XLogP of 13.27, 12 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-amino-5-[2-[3-[[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(3-ethynylphenyl)urea is sourced from PubChem (CID 158248111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).